2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid

C20H17NO6 — CID 91256211

IUPAC2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid
SMILESCOc1cc(C=C2N=C(c3ccccc3)OC2=O)cc(OC)c1CC(=O)O
InChIInChI=1S/C20H17NO6/c1-25-16-9-12(10-17(26-2)14(16)11-18(22)23)8-15-20(24)27-19(21-15)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyIDHCKQHKJUFELP-UHFFFAOYSA-N
MW367.36 g/mol
LogP2.68
Rot. Bonds6

About 2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid

2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid (PubChem CID 91256211) has the molecular formula C20H17NO6 and a molecular weight of 367.36 g/mol. Its IUPAC name is 2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid
PubChem CID91256211
Molecular FormulaC20H17NO6
Molecular Weight367.36 g/mol
Exact Mass367.11
IUPAC Name2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid
SMILESCOc1cc(C=C2N=C(c3ccccc3)OC2=O)cc(OC)c1CC(=O)O
InChIInChI=1S/C20H17NO6/c1-25-16-9-12(10-17(26-2)14(16)11-18(22)23)8-15-20(24)27-19(21-15)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,23)
InChIKeyIDHCKQHKJUFELP-UHFFFAOYSA-N
XLogP2.68
TPSA94.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6199787
2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid
CID 158767727
[2,3-diacetyloxy-5-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl] acetate
CID 3272863
ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 71832592
4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2875011
(4Z)-4-[[3-iodo-4-[(2-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663801
(4Z)-4-[[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663654
(4E)-4-[(4-methoxy-3-nitrophenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5410756
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663866
(4E)-2-pyridin-4-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936738
4-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2899712
2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052018

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid (CID 91256211) is 2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid is COc1cc(C=C2N=C(c3ccccc3)OC2=O)cc(OC)c1CC(=O)O.
What is the InChIKey of 2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid?
The InChIKey is IDHCKQHKJUFELP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO6/c1-25-16-9-12(10-17(26-2)14(16)11-18(22)23)8-15-20(24)27-19(21-15)13-6-4-3-5-7-13/h3-10H,11H2,1-2H3,(H,22,23).
What are the key properties of 2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid?
2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid has a molecular weight of 367.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid is sourced from PubChem (CID 91256211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).